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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H31ClN6O3.2C4H4O4
Molecular Weight 815.2257
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of PYROTINIB MALEATE

SMILES

CCOc1cc2c(cc1N=C(/C(/[H])=C(\[H])/[C@@]3([H])CCCN3C)O)c(=Nc4ccc(c(c4)Cl)OCc5ccccn5)c(C#N)c[nH]2.C(\[H])(=C(\[H])/C(=O)O)/C(=O)O.C(\[H])(=C(\[H])/C(=O)O)/C(=O)O

InChI

InChIKey=KLHFGQSCVQPTIN-XUZAKNADSA-N
InChI=1S/C32H31ClN6O3.2C4H4O4/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23;2*5-3(6)1-2-4(7)8/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40);2*1-2H,(H,5,6)(H,7,8)/b12-10+;2*2-1-/t24-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula C4H4O4
Molecular Weight 116.0723
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C32H31ClN6O3
Molecular Weight 583.0811
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Patents

Patents

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:37:41 UTC 2021
Edited
by admin
on Sat Jun 26 09:37:41 UTC 2021
Record UNII
85KUE857XM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PYROTINIB MALEATE
Official Name English
SHR-1258 DIMALEATE
Common Name English
PYROTINIB MALEATE [WHO-DD]
Common Name English
2-PROPENAMIDE, N-(4-((3-CHLORO-4-(2-PYRIDINYLMETHOXY)PHENYL)AMINO)-3-CYANO-7-ETHOXY-6-QUINOLINYL)-3-((2R)-1-METHYL-2-PYRROLIDINYL)-, (2E)-, (2Z)-2-BUTENEDIOATE (1:2)
Systematic Name English
Code System Code Type Description
CAS
1397922-61-0
Created by admin on Sat Jun 26 09:37:41 UTC 2021 , Edited by admin on Sat Jun 26 09:37:41 UTC 2021
PRIMARY
PUBCHEM
72710866
Created by admin on Sat Jun 26 09:37:41 UTC 2021 , Edited by admin on Sat Jun 26 09:37:41 UTC 2021
PRIMARY
FDA UNII
85KUE857XM
Created by admin on Sat Jun 26 09:37:41 UTC 2021 , Edited by admin on Sat Jun 26 09:37:41 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY